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| SMILES: | O1C2C(OCC2[NH2+]Cc2cc(ccc2)C#N)C(Nc2nc(ccn2)-c2ccccc2OC)C1 |
| InChI: | InChI=1/C25H25N5O3/c1-31-22-8-3-2-7-18(22)19-9-10-27-25(29-19)30-21-15-33-23-20(14-32-24(21)23)28-13-17-6-4-5-16(11-17)12-26/h2-11,20-21,23-24,28H,13-15H2,1H3,(H,27,29,30)/p+1/t20-,21-,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=100.924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 444.515 g/mol | logS: -5.57584 | SlogP: 2.00058 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.04715 | Sterimol/B1: 2.25754 | Sterimol/B2: 2.43473 | Sterimol/B3: 6.2039 | |||
| Sterimol/B4: 7.48626 | Sterimol/L: 23.1107 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 779.349 | Positive charged surface: 549.92 | Negative charged surface: 227.455 | Volume: 432 | |||
| Hydrophobic surface: 603.906 | Hydrophilic surface: 175.443 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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